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. 2022 Feb 21;13:817715. doi: 10.3389/fphar.2022.817715

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Copyright © 2022 Tian, Zhao, Chen, Peng, Tan, Wang, Chen and Yang.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) The three-dimensional (3D) interaction diagram of the binding site of SARS-CoV-2 PLpro (PDB ID: 7CMD) with GRL0617. The active-site residues and GRL0617 are shown in stick form. The hydrogen-bond network with residues is indicated by red dotted lines. (B) 2D interaction diagram of the binding site of SARS-CoV-2 PLpro with GRL0617. (C) The generated 3D pharmacophore model at the active site of PLpro. (D) Closeup stereo view of the pharmacophore model. Pharmacophore features are color-coded: green, two aromatic features (F1 and F4); cyan, one hydrogen-bond acceptor feature (F2); purple, one hydrogen-bond donor feature (F3).